[5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 793794
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: c1(oc(cc1)CO)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N2O2/c18-16-6-3-12(8-17(16)19)20-13-2-1-7-21(9-13)10-14-4-5-15(11-22)23-14/h3-6,8,13,20,22H,1-2,7,9-11H2
• InChIKey: UIRSXRCEAYPEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27682585
• LogD (pH = 7.4): 1.4826075
• Log P: 2.153008
• 摩尔折射率: 85.6118 cm^3
• 极化性: 31.61534 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.56
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5